The macroscopic dielectric function of crystalline silicon is calculated within density-functional theory, considering exchange and correlation effects beyond the local-density approximation. Reproposing an original idea of Hohenberg and Kohn, we consider a functional based on the exchange and correlation kernel of the homogeneous electron gas, K-xc(HEG). The same kernel is used in:the evaluation of the dielectric matrix, keeping local-held effects into account. The results, compared with those obtained in the local-density approximation, show a limited reduction of the well-known overestimation of the macroscopic dielectric constant. Results obtained for optical and energy loss spectra are also presented. [S0163-1829(99)00344-6].

Olevano, V., Palummo, M., Onida, G., Del Sole, R. (1999). Exchange and correlation effects beyond the LDA on the dielectric function of silicon. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 60(20), 14224-14233.

Exchange and correlation effects beyond the LDA on the dielectric function of silicon

PALUMMO, MAURIZIA;
1999-01-01

Abstract

The macroscopic dielectric function of crystalline silicon is calculated within density-functional theory, considering exchange and correlation effects beyond the local-density approximation. Reproposing an original idea of Hohenberg and Kohn, we consider a functional based on the exchange and correlation kernel of the homogeneous electron gas, K-xc(HEG). The same kernel is used in:the evaluation of the dielectric matrix, keeping local-held effects into account. The results, compared with those obtained in the local-density approximation, show a limited reduction of the well-known overestimation of the macroscopic dielectric constant. Results obtained for optical and energy loss spectra are also presented. [S0163-1829(99)00344-6].
1999
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore FIS/03 - FISICA DELLA MATERIA
English
Con Impact Factor ISI
GENERALIZED-GRADIENT APPROXIMATIONS; LONG-RANGE CORRELATION; LOCAL-FIELD FACTOR; ELECTRON-GAS; CORRELATION KERNEL; PERIODIC-SYSTEMS; DENSITY; SEMICONDUCTORS; INSULATORS; ENERGY
10
Olevano, V., Palummo, M., Onida, G., Del Sole, R. (1999). Exchange and correlation effects beyond the LDA on the dielectric function of silicon. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 60(20), 14224-14233.
Olevano, V; Palummo, M; Onida, G; Del Sole, R
Articolo su rivista
File in questo prodotto:
Non ci sono file associati a questo prodotto.

Questo articolo è pubblicato sotto una Licenza Licenza Creative Commons Creative Commons

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/53229
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact